1,3-bis(azepan-1-yl)propane-1,3-dione

C15H26N2O2 — CID 108952660

IUPAC1,3-bis(azepan-1-yl)propane-1,3-dione
SMILESO=C(CC(=O)N1CCCCCC1)N1CCCCCC1
InChIInChI=1S/C15H26N2O2/c18-14(16-9-5-1-2-6-10-16)13-15(19)17-11-7-3-4-8-12-17/h1-13H2
InChIKeyDRWYXFDTPCROQC-UHFFFAOYSA-N
MW266.38 g/mol
LogP2.18
Rot. Bonds2

About 1,3-bis(azepan-1-yl)propane-1,3-dione

1,3-bis(azepan-1-yl)propane-1,3-dione (PubChem CID 108952660) has the molecular formula C15H26N2O2 and a molecular weight of 266.38 g/mol. Its IUPAC name is 1,3-bis(azepan-1-yl)propane-1,3-dione.

Molecular Properties

Compound Name1,3-bis(azepan-1-yl)propane-1,3-dione
PubChem CID108952660
Molecular FormulaC15H26N2O2
Molecular Weight266.38 g/mol
Exact Mass266.20
IUPAC Name1,3-bis(azepan-1-yl)propane-1,3-dione
SMILESO=C(CC(=O)N1CCCCCC1)N1CCCCCC1
InChIInChI=1S/C15H26N2O2/c18-14(16-9-5-1-2-6-10-16)13-15(19)17-11-7-3-4-8-12-17/h1-13H2
InChIKeyDRWYXFDTPCROQC-UHFFFAOYSA-N
XLogP2.18
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(azepan-1-yl)butane-1,4-dione
CID 5206430
1-(4-methylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941930
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1-piperidin-1-ylethanone
CID 14367450
1-(azepan-1-yl)propan-1-one
CID 3613534
1-piperidin-1-ylhexane-1,3-dione
CID 101450737
3-oxo-3-pyrrolidin-1-ylpropanethioamide
CID 2771373
methane;bis(1-piperidin-1-ylpropan-1-one);1-pyrrolidin-1-ylpropan-1-one
CID 158630764
1,12-bis(azonan-1-yl)dodecane-1,12-dione
CID 20752244
1-(azepan-1-yl)-3-hydroxypropan-1-one
CID 82111325
N-cycloheptyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108941998
N-cyclohexyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108941929
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941979

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(azepan-1-yl)propane-1,3-dione?
The IUPAC name of 1,3-bis(azepan-1-yl)propane-1,3-dione (CID 108952660) is 1,3-bis(azepan-1-yl)propane-1,3-dione.
What is the SMILES notation for 1,3-bis(azepan-1-yl)propane-1,3-dione?
The canonical SMILES for 1,3-bis(azepan-1-yl)propane-1,3-dione is O=C(CC(=O)N1CCCCCC1)N1CCCCCC1.
What is the InChIKey of 1,3-bis(azepan-1-yl)propane-1,3-dione?
The InChIKey is DRWYXFDTPCROQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2/c18-14(16-9-5-1-2-6-10-16)13-15(19)17-11-7-3-4-8-12-17/h1-13H2.
What are the key properties of 1,3-bis(azepan-1-yl)propane-1,3-dione?
1,3-bis(azepan-1-yl)propane-1,3-dione has a molecular weight of 266.38 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(azepan-1-yl)propane-1,3-dione is sourced from PubChem (CID 108952660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).